N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

C21H22N2O5S — CID 9437962

IUPACN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESO=C1Nc2ccccc2O[C@@H]1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22N2O5S/c24-20(12-19-21(25)22-17-8-4-5-9-18(17)28-19)23(13-15-6-2-1-3-7-15)16-10-11-29(26,27)14-16/h1-9,16,19H,10-14H2,(H,22,25)/t16-,19-/m1/s1
InChIKeyLMVKARKMLDNWDR-VQIMIIECSA-N
MW414.48 g/mol
LogP1.99
Rot. Bonds5

About N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (PubChem CID 9437962) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
PubChem CID9437962
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESO=C1Nc2ccccc2O[C@@H]1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22N2O5S/c24-20(12-19-21(25)22-17-8-4-5-9-18(17)28-19)23(13-15-6-2-1-3-7-15)16-10-11-29(26,27)14-16/h1-9,16,19H,10-14H2,(H,22,25)/t16-,19-/m1/s1
InChIKeyLMVKARKMLDNWDR-VQIMIIECSA-N
XLogP1.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-cyclopropyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42943383
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N',N'-dibenzyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9226903
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 7118821
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 43027208
methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754460
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8781862
(2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 124802884

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (CID 9437962) is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The canonical SMILES for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is O=C1Nc2ccccc2O[C@@H]1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The InChIKey is LMVKARKMLDNWDR-VQIMIIECSA-N. The full InChI is InChI=1S/C21H22N2O5S/c24-20(12-19-21(25)22-17-8-4-5-9-18(17)28-19)23(13-15-6-2-1-3-7-15)16-10-11-29(26,27)14-16/h1-9,16,19H,10-14H2,(H,22,25)/t16-,19-/m1/s1.
What are the key properties of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is sourced from PubChem (CID 9437962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).